Ligand profile

CHEMBL3923266

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₇₂H₁₀₄Cl₂N₁₆O₁₅
pchembl 8.40 ~4.0 nM
Mol. weight 1504.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3923266
UniProt (similar protein)
P48764
pchembl
8.400 (~4.0 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1504.63 Da
LogP (Crippen) 5.00
H-bond donors 8
H-bond acceptors 25
TPSA 366.51 Ų
Rotatable bonds 54
Aromatic rings 6 / 8
Heavy atoms 105
Fraction sp³ C 0.56
Formula C₇₂H₁₀₄Cl₂N₁₆O₁₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 366.5
  • −1 ≤ LogP ≤ 5 5.00
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1504.6
  • LogP ≤ 5 5.00
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 25
Veber's rules Fail
  • Rotatable bonds ≤ 10 54
  • TPSA ≤ 140 Ų 366.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5cccc(-c6nc(NC(=N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1
InChI 
InChI=1S/C72H104Cl2N16O15/c73-57-7-9-63-61(53-57)67(83-71(81-63)85-69(75)76)55-3-1-5-59(51-55)89-19-15-87(16-20-89)23-29-97-35-41-101-39-33-95-27-13-79-65(91)11-25-93-31-37-99-43-45-103-47-49-105-50-48-104-46-44-100-38-32-94-26-12-66(92)80-14-28-96-34-40-102-42-36-98-30-24-88-17-21-90(22-18-88)60-6-2-4-56(52-60)68-62-54-58(74)8-10-64(62)82-72(84-68)86-70(77)78/h1-10,51-54H,11-50H2,(H,79,91)(H,80,92)(H4,75,76,81,83,85)(H4,77,78,82,84,86)
InChIKey 
JUENXYMZJNWYHJ-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00999

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3002.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)